2-[1-[3-[(2-carbamoyl-1-methyl-4-propylpyrrol-3-yl)carbamoyl]-4-ethoxyphenyl]sulfonylpiperidin-4-yl]ethyl benzoate

C32H40N4O7S — CID 135385645

IUPAC2-[1-[3-[(2-carbamoyl-1-methyl-4-propylpyrrol-3-yl)carbamoyl]-4-ethoxyphenyl]sulfonylpiperidin-4-yl]ethyl benzoate
SMILESCCCc1cn(C)c(C(N)=O)c1NC(=O)c1cc(S(=O)(=O)N2CCC(CCOC(=O)c3ccccc3)CC2)ccc1OCC
InChIInChI=1S/C32H40N4O7S/c1-4-9-24-21-35(3)29(30(33)37)28(24)34-31(38)26-20-25(12-13-27(26)42-5-2)44(40,41)36-17-14-22(15-18-36)16-19-43-32(39)23-10-7-6-8-11-23/h6-8,10-13,20-22H,4-5,9,14-19H2,1-3H3,(H2,33,37)(H,34,38)
InChIKeyRYYYNXIYENTCAM-UHFFFAOYSA-N
MW624.76 g/mol
LogP4.38
Rot. Bonds13

About 2-[1-[3-[(2-carbamoyl-1-methyl-4-propylpyrrol-3-yl)carbamoyl]-4-ethoxyphenyl]sulfonylpiperidin-4-yl]ethyl benzoate

2-[1-[3-[(2-carbamoyl-1-methyl-4-propylpyrrol-3-yl)carbamoyl]-4-ethoxyphenyl]sulfonylpiperidin-4-yl]ethyl benzoate (PubChem CID 135385645) has the molecular formula C32H40N4O7S and a molecular weight of 624.76 g/mol. Its IUPAC name is 2-[1-[3-[(2-carbamoyl-1-methyl-4-propylpyrrol-3-yl)carbamoyl]-4-ethoxyphenyl]sulfonylpiperidin-4-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[1-[3-[(2-carbamoyl-1-methyl-4-propylpyrrol-3-yl)carbamoyl]-4-ethoxyphenyl]sulfonylpiperidin-4-yl]ethyl benzoate
PubChem CID135385645
Molecular FormulaC32H40N4O7S
Molecular Weight624.76 g/mol
Exact Mass624.26
IUPAC Name2-[1-[3-[(2-carbamoyl-1-methyl-4-propylpyrrol-3-yl)carbamoyl]-4-ethoxyphenyl]sulfonylpiperidin-4-yl]ethyl benzoate
SMILESCCCc1cn(C)c(C(N)=O)c1NC(=O)c1cc(S(=O)(=O)N2CCC(CCOC(=O)c3ccccc3)CC2)ccc1OCC
InChIInChI=1S/C32H40N4O7S/c1-4-9-24-21-35(3)29(30(33)37)28(24)34-31(38)26-20-25(12-13-27(26)42-5-2)44(40,41)36-17-14-22(15-18-36)16-19-43-32(39)23-10-7-6-8-11-23/h6-8,10-13,20-22H,4-5,9,14-19H2,1-3H3,(H2,33,37)(H,34,38)
InChIKeyRYYYNXIYENTCAM-UHFFFAOYSA-N
XLogP4.38
TPSA150.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.76
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-[(5-carbamoyl-1-methyl-3-propylpyrazol-4-yl)carbamoyl]-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid
CID 142097085
3-[2-ethoxy-5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonylanilino]-1-methyl-4-propylpyrrole-2-carboxamide
CID 135385209
3-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyanilino]-1-methyl-4-propylpyrrole-2-carboxamide
CID 135385426
1-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylanilino]-4-formyl-3-methyl-5-propylpyrrole-2-carboxamide
CID 135332592
5-(azepan-1-ylsulfonyl)-2-ethoxybenzamide
CID 171134249
3-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbenzamide
CID 119990219
2-cyclopropylethyl 5-chlorosulfonyl-2-ethoxybenzoate
CID 106206893
1-methyl-4-[[5-[[2-(1-methylpyrrolidin-2-yl)acetyl]sulfamoyl]-2-propoxybenzoyl]amino]-3-propylpyrazole-5-carboxamide
CID 67128534
N-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-fluorobenzamide
CID 6492315
2-ethoxy-N-(4-ethyl-1-methylpyrrol-3-yl)-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylbenzamide
CID 152609582
1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 45445124
2-[1-(3-carbamoyl-4-methoxyphenyl)sulfonylpiperidin-4-yl]acetic acid
CID 146024578

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[(2-carbamoyl-1-methyl-4-propylpyrrol-3-yl)carbamoyl]-4-ethoxyphenyl]sulfonylpiperidin-4-yl]ethyl benzoate?
The IUPAC name of 2-[1-[3-[(2-carbamoyl-1-methyl-4-propylpyrrol-3-yl)carbamoyl]-4-ethoxyphenyl]sulfonylpiperidin-4-yl]ethyl benzoate (CID 135385645) is 2-[1-[3-[(2-carbamoyl-1-methyl-4-propylpyrrol-3-yl)carbamoyl]-4-ethoxyphenyl]sulfonylpiperidin-4-yl]ethyl benzoate.
What is the SMILES notation for 2-[1-[3-[(2-carbamoyl-1-methyl-4-propylpyrrol-3-yl)carbamoyl]-4-ethoxyphenyl]sulfonylpiperidin-4-yl]ethyl benzoate?
The canonical SMILES for 2-[1-[3-[(2-carbamoyl-1-methyl-4-propylpyrrol-3-yl)carbamoyl]-4-ethoxyphenyl]sulfonylpiperidin-4-yl]ethyl benzoate is CCCc1cn(C)c(C(N)=O)c1NC(=O)c1cc(S(=O)(=O)N2CCC(CCOC(=O)c3ccccc3)CC2)ccc1OCC.
What is the InChIKey of 2-[1-[3-[(2-carbamoyl-1-methyl-4-propylpyrrol-3-yl)carbamoyl]-4-ethoxyphenyl]sulfonylpiperidin-4-yl]ethyl benzoate?
The InChIKey is RYYYNXIYENTCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O7S/c1-4-9-24-21-35(3)29(30(33)37)28(24)34-31(38)26-20-25(12-13-27(26)42-5-2)44(40,41)36-17-14-22(15-18-36)16-19-43-32(39)23-10-7-6-8-11-23/h6-8,10-13,20-22H,4-5,9,14-19H2,1-3H3,(H2,33,37)(H,34,38).
What are the key properties of 2-[1-[3-[(2-carbamoyl-1-methyl-4-propylpyrrol-3-yl)carbamoyl]-4-ethoxyphenyl]sulfonylpiperidin-4-yl]ethyl benzoate?
2-[1-[3-[(2-carbamoyl-1-methyl-4-propylpyrrol-3-yl)carbamoyl]-4-ethoxyphenyl]sulfonylpiperidin-4-yl]ethyl benzoate has a molecular weight of 624.76 g/mol, XLogP of 4.38, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[(2-carbamoyl-1-methyl-4-propylpyrrol-3-yl)carbamoyl]-4-ethoxyphenyl]sulfonylpiperidin-4-yl]ethyl benzoate is sourced from PubChem (CID 135385645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).